Xue Yang, Bing Yan, Hai-feng Xu, Rui-han Zhu, Mei-xia Zhang, Da-jun Ding. Analysis of Potential Energy Surface for Butanone Isomerization[J]. Chinese Journal of Chemical Physics , 2013, 26(5): 519-525. doi: 10.1063/1674-0068/26/05/519-525
Citation: Xue Yang, Bing Yan, Hai-feng Xu, Rui-han Zhu, Mei-xia Zhang, Da-jun Ding. Analysis of Potential Energy Surface for Butanone Isomerization[J]. Chinese Journal of Chemical Physics , 2013, 26(5): 519-525. doi: 10.1063/1674-0068/26/05/519-525

Analysis of Potential Energy Surface for Butanone Isomerization

doi: 10.1063/1674-0068/26/05/519-525
  • The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-1-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer-ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies of transition states and the number of high-energy barriers we infer that the reaction pathway butanone→1-buten-2-ol→2-buten-2-ol is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Analysis of Potential Energy Surface for Butanone Isomerization

doi: 10.1063/1674-0068/26/05/519-525

Abstract: The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-1-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer-ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies of transition states and the number of high-energy barriers we infer that the reaction pathway butanone→1-buten-2-ol→2-buten-2-ol is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.

Xue Yang, Bing Yan, Hai-feng Xu, Rui-han Zhu, Mei-xia Zhang, Da-jun Ding. Analysis of Potential Energy Surface for Butanone Isomerization[J]. Chinese Journal of Chemical Physics , 2013, 26(5): 519-525. doi: 10.1063/1674-0068/26/05/519-525
Citation: Xue Yang, Bing Yan, Hai-feng Xu, Rui-han Zhu, Mei-xia Zhang, Da-jun Ding. Analysis of Potential Energy Surface for Butanone Isomerization[J]. Chinese Journal of Chemical Physics , 2013, 26(5): 519-525. doi: 10.1063/1674-0068/26/05/519-525

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